Parameters for calculating jointDensityOfStates

Parameters here are for calculating the joint density of states (JDOS).


keyword: calculation.jointDensityOfStates.kSpaceGridNumber

possible values: 3 x 1 integer array

default value: the value of calculation.k_spacegrids.number which was used in the Hamiltonian calculation, or [1 1 1] if an user provided Hamiltonian is used.

description: number of small k-space grids in each direction which, together with kSpaceGridShift, are used to produce the parameter kSpacePoints.

an example:

calculation.jointDensityOfStates.kSpaceGridNumber = ...
[10 10 10]'


keyword: calculation.jointDensityOfStates.kSpaceGridShift

possible values: 3 x 1 or 1 x 3 array, [s_1, s_2, s_3], with each s_i a double number between 0 and 1.

default value: if the jointDensityOfStates.kSpaceGridNumber is given, or if an user provided Hamiltonian is used, the default value is [0 0 0], otherwise the default value is the value of calculation.k_spacegrids.shift which was used in the hamiltonian calculation.

description: k-space grid point shift. While all s_i are set to be 0, the Gamma point is always among the k-space grid points being generated; otherwise, the k-space grid points will be shifted s_1, s_2, and s_3 grid length along their grid vector directions, respectively.

an example:

calculation.jointDensityOfStates.kSpaceGridShift = ...
[1/2 1/2 1/2]'


keyword: calculation.jointDensityOfStates.energyRange

possible values: a 2 x 1 double array

default value: [0.5,2.5] eV

description: This parameter defines an energy range [E1,E2], over which the joint density of states will be calculated. The unit is eV, and 0 < E1 < E2.

an example:

calculation.jointDensityOfStates.energyRange = [0.5,2.5]


keyword: calculation.jointDensityOfStates.energyInterval

possible values: a double number

default value: 5e-2 eV

description: Energy interval used to determine the energy points at which the joint density of states will be calculated. The unit is eV.

an example:

calculation.jointDensityOfStates.energyInterval = 1e-3


keyword: calculation.jointDensityOfStates.eta

possible values: a small double number

default value: 5e-3 eV

description: The Lorentz broadening width used in the calculation of the jdos. The unit is eV.

an example:

calculation.jointDensityOfStates.eta = 1e-3


keyword: calculation.jointDensityOfStates.plot

possible values: true or false

default value: false

description: If true, a plot will be given after the calculation.

an example:

calculation.jointDensityOfStates.plot = true